GENERAL INFO

Title: 000117192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -841.753252805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6065 3.6026 3.6179 5.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9211 -108.0019 -107.0068 -6.6070 -5.4047 -3.7417

JOB |

Energies

Energy Value Units
SCF Done: -841.753189876 Eh
Zero-point correction 0.330400 Eh
Thermal correction to Energy 0.351607 Eh
Thermal correction to Enthalpy 0.352551 Eh
Thermal correction to Gibbs Free Energy 0.272839 Eh
Sum of electronic and zero-point Energies -841.422790 Eh
Sum of electronic and thermal Energies -841.401583 Eh
Sum of electronic and thermal Enthalpies -841.400639 Eh
Sum of electronic and thermal Free Energies -841.480351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 3.3354 3.8650 5.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9806 -107.7305 -107.7111 -6.4632 -5.9050 -4.0112

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